(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one

C29H34N2O7 — CID 16739213

About (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one

(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one (PubChem CID 16739213) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one
• PubChem CID: 16739213
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one
• SMILES: CCc1cc2c(cc1CC)CC(NC[C@H](O)c1c(C)cc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C25H30N2O3.C4H4O4/c1-4-15-9-17-11-19(12-18(17)10-16(15)5-2)26-13-22(29)24-14(3)8-21(28)25-20(24)6-7-23(30)27-25;5-3(6)1-2-4(7)8/h6-10,19,22,26,28-29H,4-5,11-13H2,1-3H3,(H,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1
• InChIKey: XLLCJIFFXGZHHH-PCBAQXHCSA-N
• XLogP: 3.17
• TPSA: 159.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one?

The IUPAC name of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one (CID 16739213) is (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one?

The canonical SMILES for (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one is CCc1cc2c(cc1CC)CC(NC[C@H](O)c1c(C)cc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one?

The InChIKey is XLLCJIFFXGZHHH-PCBAQXHCSA-N. The full InChI is InChI=1S/C25H30N2O3.C4H4O4/c1-4-15-9-17-11-19(12-18(17)10-16(15)5-2)26-13-22(29)24-14(3)8-21(28)25-20(24)6-7-23(30)27-25;5-3(6)1-2-4(7)8/h6-10,19,22,26,28-29H,4-5,11-13H2,1-3H3,(H,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1.

What are the key properties of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one?

(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one has a molecular weight of 522.60 g/mol, XLogP of 3.17, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 16739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).